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Tight-binding Hamiltonians for carbon and silicon

Publication ,  Conference
Papaconstantopoulos, DA; Mehl, MJ; Erwin, SC; Pederson, MR
Published in: Materials Research Society Symposium - Proceedings
January 1, 1998

We demonstrate that our tight-binding method - which is based on fitting the energy bands and the total energy of first-principles calculations as a function of volume - can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were not fitted, such as elastic constants and the band structure of C60, can be reliably obtained from our scheme.

Duke Scholars

Published In

Materials Research Society Symposium - Proceedings

ISSN

0272-9172

Publication Date

January 1, 1998

Volume

491

Start / End Page

221 / 230
 

Citation

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Papaconstantopoulos, D. A., Mehl, M. J., Erwin, S. C., & Pederson, M. R. (1998). Tight-binding Hamiltonians for carbon and silicon. In Materials Research Society Symposium - Proceedings (Vol. 491, pp. 221–230).
Papaconstantopoulos, D. A., M. J. Mehl, S. C. Erwin, and M. R. Pederson. “Tight-binding Hamiltonians for carbon and silicon.” In Materials Research Society Symposium - Proceedings, 491:221–30, 1998.
Papaconstantopoulos DA, Mehl MJ, Erwin SC, Pederson MR. Tight-binding Hamiltonians for carbon and silicon. In: Materials Research Society Symposium - Proceedings. 1998. p. 221–30.
Papaconstantopoulos, D. A., et al. “Tight-binding Hamiltonians for carbon and silicon.” Materials Research Society Symposium - Proceedings, vol. 491, 1998, pp. 221–30.
Papaconstantopoulos DA, Mehl MJ, Erwin SC, Pederson MR. Tight-binding Hamiltonians for carbon and silicon. Materials Research Society Symposium - Proceedings. 1998. p. 221–230.

Published In

Materials Research Society Symposium - Proceedings

ISSN

0272-9172

Publication Date

January 1, 1998

Volume

491

Start / End Page

221 / 230